lammps/src/USER-CD-EAM8f02ff3b29a0master
USER-CD-EAM
README
The files in this directory are a user-contributed package for LAMMPS.
The person who created these files is Alexander Stukowski of the Technical University of Darmstadt, Germany Department of Materials Science (stukowski at mm.tu-darmstadt.de). Contact him directly if you have questions.
This package implements the concentration-dependent EAM (CD-EAM) potential for multi-component systems.
Specifically, the pair style implements an improved version of the original CD-EAM formalism. The new version (a.k.a. one-site model; cdeamVersion==1) has been published in
A. Stukowski, B. Sadigh, P. Erhart and A. Caro Efficient implementation of the concentration-dependent embedded atom method for molecular-dynamics and Monte-Carlo simulations Model. Simul. Mater. Sci. Eng., 2009, 075005
This new formulation is more efficient for MD and Monte-Carlo simulations and is the default.
The original formulation (a.k.a. two-site model; cdeamVersion==2) is also implemented and has been published in
A. Caro, D. A. Crowson and M. Caro Classical Many-Body Potential for Concentrated Alloys and the Inversion of Order in Iron-Chromium Alloys Phys. Rev. Lett., APS, 2005, 95, 075702